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APOLLO-ZINC00164173

 MMsINC code: MMs00047480
Type: Neutral
Formula: C15H27N2S+
SMILES:   s1cc([n+](C(C)(C)C)c1NCC1CC1)C(C)(C)C
InChI:   InChI=1/C15H26N2S/c1-14(2,3)12-10-18-13(16-9-11-7-8-11)17(12)15(4,5)6/h10-11H,7-9H2,1-6H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=583.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.461 g/mol  logS: -3.05137  SlogP: 4.2215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1083  Sterimol/B1: 2.90019  Sterimol/B2: 3.1193  Sterimol/B3: 4.14005
  Sterimol/B4: 6.01317  Sterimol/L: 14.3369 
 
 Surface and Volume Properties
  Accessible surface: 491.286  Positive charged surface: 318.779  Negative charged surface: 172.507  Volume: 278.5
  Hydrophobic surface: 368.188  Hydrophilic surface: 123.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.